Summary

IMPPAT Phytochemical identifier: IMPHY008021

Phytochemical name: [(E,2S,3R,5S)-3,5-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate

Synonymous chemical names:
hyptolide

External chemical identifiers:
CID:101228910

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Chemical structure information

SMILES:
CC(=O)O[C@@H](C[C@H]([C@@H](OC(=O)C)C)OC(=O)C)/C=C/[C@H]1CC=CC(=O)O1

InChI:
InChI=1S/C18H24O8/c1-11(23-12(2)19)17(25-14(4)21)10-16(24-13(3)20)9-8-15-6-5-7-18(22)26-15/h5,7-9,11,15-17H,6,10H2,1-4H3/b9-8+/t11-,15+,16+,17+/m0/s1

InChIKey:
GDOLPJAUNWCIIU-FTNCYZKBSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@H][C@@H]OC=O)C)))C))OC=O)C)))))/C=C/[C@H]CC=CC=O)O6

Functional groups:
C/C=C/C, CC(=O)OC, O=C1C=CCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCO1

Scaffold Graph/Node level:
OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP-Likeness score: 2.62

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Chemical structure download